MMsINC Database Search


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MMsINC code: MMs00340944

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NCCNC(=O)c1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C16H17N3O2/c1-12-5-4-6-13(11-12)15(20)18-9-10-19-16(21)14-7-2-3-8-17-14/h2-8,11H,9-10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4405 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.84018	SlogP: 1.54982	Reactive groups: 0

Topological Properties
Globularity: 0.00480057	Sterimol/B1: 2.3779	Sterimol/B2: 2.51234	Sterimol/B3: 3.00391
Sterimol/B4: 5.63638	Sterimol/L: 19.4529

Surface and Volume Properties
Accessible surface: 563.707	Positive charged surface: 355.151	Negative charged surface: 208.556	Volume: 280.25
Hydrophobic surface: 456.969	Hydrophilic surface: 106.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.